N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide

C26H31N5O3 — CID 169115747

IUPACN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccccc2)CN1C(=O)C1(C)CC1
InChIInChI=1S/C26H31N5O3/c1-16-14-31(24(33)23(32)29-19-12-20(17-8-9-17)22(27)28-13-19)21(18-6-4-3-5-7-18)15-30(16)25(34)26(2)10-11-26/h3-7,12-13,16-17,21H,8-11,14-15H2,1-2H3,(H2,27,28)(H,29,32)/t16-,21-/m1/s1
InChIKeyBMHJMZGOTZLFLO-IIBYNOLFSA-N
MW461.57 g/mol
LogP3.08
Rot. Bonds4

About N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide (PubChem CID 169115747) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide
PubChem CID169115747
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccccc2)CN1C(=O)C1(C)CC1
InChIInChI=1S/C26H31N5O3/c1-16-14-31(24(33)23(32)29-19-12-20(17-8-9-17)22(27)28-13-19)21(18-6-4-3-5-7-18)15-30(16)25(34)26(2)10-11-26/h3-7,12-13,16-17,21H,8-11,14-15H2,1-2H3,(H2,27,28)(H,29,32)/t16-,21-/m1/s1
InChIKeyBMHJMZGOTZLFLO-IIBYNOLFSA-N
XLogP3.08
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide (CID 169115747) is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide is C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccccc2)CN1C(=O)C1(C)CC1.
What is the InChIKey of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide?
The InChIKey is BMHJMZGOTZLFLO-IIBYNOLFSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-16-14-31(24(33)23(32)29-19-12-20(17-8-9-17)22(27)28-13-19)21(18-6-4-3-5-7-18)15-30(16)25(34)26(2)10-11-26/h3-7,12-13,16-17,21H,8-11,14-15H2,1-2H3,(H2,27,28)(H,29,32)/t16-,21-/m1/s1.
What are the key properties of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide?
N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide has a molecular weight of 461.57 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-phenylpiperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 169115747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).